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Na2CeF6

Alexandria ALEX

Alex-ID: agm017605724 · Space group: Immm (#71)

Basic Information

Formula
Na2CeF6
Alex-ID
agm017605724
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.34
ų
Cell a
6.6738
Å
Cell b
6.6738
Å
Cell c
6.6738
Å
α angle
144.88
°
β angle
130.66
°
γ angle
62.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeF6
Na
2.00 · 22.2%
Ce
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6574
eV/atom
Corrected total energy
-50.0117
eV
Raw total energy
-50.0117
eV

Electronic Structure

Indirect band gap
2.4393
eV
Direct band gap
2.4612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_324_spg12

Decomposition

Na2CeF6

Computed at

2024-10-26 17:39:41.849049

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017605724).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017605724
data_agm017605724
_cell_length_a     6.67385
_cell_length_b     6.67385
_cell_length_c     6.67385
_cell_angle_alpha  144.88319
_cell_angle_beta   130.65591
_cell_angle_gamma  61.99843
_cell_volume       128.34485
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.82960 0.32960 0.50000 1.00000
  Na2 Na 0.17040 0.67040 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  F1 F 0.10616 0.84670 0.25946 1.00000
  F2 F 0.41276 0.15330 0.25946 1.00000
  F3 F 0.89384 0.15330 0.74054 1.00000
  F4 F 0.27235 0.50000 0.77235 1.00000
  F5 F 0.58724 0.84670 0.74054 1.00000
  F6 F 0.72765 0.50000 0.22765 1.00000
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